(Z)-2-[(2,2-difluoroacetyl)amino]hex-4-enoic acid

C8H11F2NO3 — CID 175110446

IUPAC(Z)-2-[(2,2-difluoroacetyl)amino]hex-4-enoic acid
SMILESC/C=C\CC(NC(=O)C(F)F)C(=O)O
InChIInChI=1S/C8H11F2NO3/c1-2-3-4-5(8(13)14)11-7(12)6(9)10/h2-3,5-6H,4H2,1H3,(H,11,12)(H,13,14)/b3-2-
InChIKeyCNYSDDSCGUUKKQ-IHWYPQMZSA-N
MW207.18 g/mol
LogP0.79
Rot. Bonds5

About (Z)-2-[(2,2-difluoroacetyl)amino]hex-4-enoic acid

(Z)-2-[(2,2-difluoroacetyl)amino]hex-4-enoic acid (PubChem CID 175110446) has the molecular formula C8H11F2NO3 and a molecular weight of 207.18 g/mol. Its IUPAC name is (Z)-2-[(2,2-difluoroacetyl)amino]hex-4-enoic acid.

Molecular Properties

Compound Name(Z)-2-[(2,2-difluoroacetyl)amino]hex-4-enoic acid
PubChem CID175110446
Molecular FormulaC8H11F2NO3
Molecular Weight207.18 g/mol
Exact Mass207.07
IUPAC Name(Z)-2-[(2,2-difluoroacetyl)amino]hex-4-enoic acid
SMILESC/C=C\CC(NC(=O)C(F)F)C(=O)O
InChIInChI=1S/C8H11F2NO3/c1-2-3-4-5(8(13)14)11-7(12)6(9)10/h2-3,5-6H,4H2,1H3,(H,11,12)(H,13,14)/b3-2-
InChIKeyCNYSDDSCGUUKKQ-IHWYPQMZSA-N
XLogP0.79
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.18
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (Z)-2-[(2,2-difluoroacetyl)amino]hex-4-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (Z)-2-[(2,2-difluoroacetyl)amino]hex-4-enoic acid?
The IUPAC name of (Z)-2-[(2,2-difluoroacetyl)amino]hex-4-enoic acid (CID 175110446) is (Z)-2-[(2,2-difluoroacetyl)amino]hex-4-enoic acid.
What is the SMILES notation for (Z)-2-[(2,2-difluoroacetyl)amino]hex-4-enoic acid?
The canonical SMILES for (Z)-2-[(2,2-difluoroacetyl)amino]hex-4-enoic acid is C/C=C\CC(NC(=O)C(F)F)C(=O)O.
What is the InChIKey of (Z)-2-[(2,2-difluoroacetyl)amino]hex-4-enoic acid?
The InChIKey is CNYSDDSCGUUKKQ-IHWYPQMZSA-N. The full InChI is InChI=1S/C8H11F2NO3/c1-2-3-4-5(8(13)14)11-7(12)6(9)10/h2-3,5-6H,4H2,1H3,(H,11,12)(H,13,14)/b3-2-.
What are the key properties of (Z)-2-[(2,2-difluoroacetyl)amino]hex-4-enoic acid?
(Z)-2-[(2,2-difluoroacetyl)amino]hex-4-enoic acid has a molecular weight of 207.18 g/mol, XLogP of 0.79, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[(2,2-difluoroacetyl)amino]hex-4-enoic acid is sourced from PubChem (CID 175110446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).